#------------------------------------------------------------------------------
#$Date: 2016-03-23 00:47:07 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179128 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/90/4309092.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4309092
loop_
_publ_author_name
'Zhong-Hai Ni'
'Hui-Zhong Kou'
'Lei Zheng'
'Yi-Hua Zhao'
'Li-Fang Zhang'
'Ru-Ji Wang'
'Ai-Li Cui'
'Osamu Sato'
_publ_section_title
;
Assembly of Azido- or Cyano-Bridged Binuclear Complexes Containing the
Bulky [Mn(phen)2]2+ Building Block: Syntheses, Crystal Structures, and
Magnetic Properties
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4728
_journal_page_last               4736
_journal_paper_doi               10.1021/ic050181b
_journal_volume                  44
_journal_year                    2005
_chemical_formula_sum            'C88 H58 Co2 Mn2 N26 O5'
_chemical_formula_weight         1787.34
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           13
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yac'
_symmetry_space_group_name_H-M   'P 1 2/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 95.632(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   14.1837(19)
_cell_length_b                   10.5486(14)
_cell_length_c                   26.020(3)
_cell_measurement_temperature    173(2)
_cell_volume                     3874.3(9)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_detector_area_resol_mean '100x100 microns'
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Rigaku R-AXIS RIPID IP'
_diffrn_measurement_method       Oscillation
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0998
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            8405
_diffrn_reflns_theta_full        27.00
_diffrn_reflns_theta_max         27.00
_diffrn_reflns_theta_min         3.05
_exptl_absorpt_coefficient_mu    0.815
_exptl_crystal_colour            Red
_exptl_crystal_density_diffrn    1.532
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             1824
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.858
_refine_diff_density_min         -0.498
_refine_diff_density_rms         0.107
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.955
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     558
_refine_ls_number_reflns         8405
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.955
_refine_ls_R_factor_all          0.1231
_refine_ls_R_factor_gt           0.0840
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0100P)²+40.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1725
_refine_ls_wR_factor_ref         0.1850
_reflns_number_gt                5510
_reflns_number_total             8405
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic050181bsi20050203_030331_5.cif
_cod_data_source_block           5
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        3874.3(8)
_cod_database_code               4309092
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y, -z+1/2'
'-x, -y, -z'
'x-1/2, -y, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.81785(6) 0.10101(8) 0.05142(3) 0.02007(19) Uani 1 1 d . . .
Mn1 Mn 0.35255(7) 0.47022(10) 0.21838(4) 0.0275(2) Uani 1 1 d . . .
N3 N 0.9184(3) 0.0111(5) 0.09544(18) 0.0226(11) Uani 1 1 d . . .
N5 N 0.7198(3) 0.2106(5) 0.02302(18) 0.0218(10) Uani 1 1 d . . .
N4 N 0.8126(3) 0.2015(5) 0.11105(18) 0.0237(11) Uani 1 1 d . . .
N6 N 0.7982(3) 0.0194(5) -0.01761(17) 0.0207(10) Uani 1 1 d . . .
O2 O 0.8715(3) 0.2203(5) 0.19736(16) 0.0347(11) Uani 1 1 d . . .
C2 C 0.7280(4) -0.0148(6) 0.0747(2) 0.0275(14) Uani 1 1 d . . .
C14 C 0.7453(4) 0.2989(6) 0.1062(2) 0.0248(13) Uani 1 1 d . . .
C1 C 0.9132(4) 0.2077(6) 0.0260(2) 0.0221(12) Uani 1 1 d . . .
C7 C 0.7311(4) 0.0833(6) -0.0487(2) 0.0229(12) Uani 1 1 d . . .
C16 C 0.9312(4) 0.0641(6) 0.1434(2) 0.0250(13) Uani 1 1 d . . .
C9 C 0.6945(4) 0.3042(6) 0.0568(2) 0.0257(13) Uani 1 1 d . . .
C13 C 0.7256(4) 0.3856(6) 0.1444(3) 0.0331(15) Uani 1 1 d . . .
H13A H 0.7591 0.3816 0.1779 0.040 Uiso 1 1 calc R . .
C15 C 0.8679(4) 0.1717(6) 0.1538(2) 0.0260(13) Uani 1 1 d . . .
C20 C 0.9737(5) -0.0861(7) 0.0855(3) 0.0329(15) Uani 1 1 d . . .
H20A H 0.9652 -0.1245 0.0523 0.040 Uiso 1 1 calc R . .
N1 N 0.9712(4) 0.2680(5) 0.0105(2) 0.0295(12) Uani 1 1 d . . .
C8 C 0.6846(4) 0.1921(6) -0.0252(2) 0.0261(13) Uani 1 1 d . . .
C10 C 0.6248(5) 0.3973(6) 0.0459(3) 0.0331(15) Uani 1 1 d . . .
H10A H 0.5901 0.4015 0.0128 0.040 Uiso 1 1 calc R . .
O1 O 0.6198(3) 0.2527(5) -0.05041(18) 0.0421(13) Uani 1 1 d . . .
C3 C 0.8403(4) -0.0814(6) -0.0367(2) 0.0292(14) Uani 1 1 d . . .
H3A H 0.8863 -0.1268 -0.0150 0.035 Uiso 1 1 calc R . .
C17 C 1.0001(5) 0.0182(7) 0.1813(2) 0.0322(15) Uani 1 1 d . . .
H17A H 1.0067 0.0547 0.2149 0.039 Uiso 1 1 calc R . .
C12 C 0.6569(5) 0.4772(7) 0.1331(3) 0.0385(16) Uani 1 1 d . . .
H12A H 0.6436 0.5362 0.1590 0.046 Uiso 1 1 calc R . .
C4 C 0.8186(5) -0.1211(7) -0.0871(3) 0.0378(17) Uani 1 1 d . . .
H4A H 0.8501 -0.1925 -0.0997 0.045 Uiso 1 1 calc R . .
C5 C 0.7511(5) -0.0570(7) -0.1193(2) 0.0370(17) Uani 1 1 d . . .
H5A H 0.7357 -0.0836 -0.1540 0.044 Uiso 1 1 calc R . .
C6 C 0.7075(5) 0.0449(7) -0.1001(2) 0.0349(16) Uani 1 1 d . . .
H6A H 0.6609 0.0903 -0.1215 0.042 Uiso 1 1 calc R . .
C18 C 1.0579(5) -0.0798(7) 0.1695(3) 0.0398(17) Uani 1 1 d . . .
H18A H 1.1070 -0.1098 0.1939 0.048 Uiso 1 1 calc R . .
C19 C 1.0426(5) -0.1331(7) 0.1213(3) 0.0355(16) Uani 1 1 d . . .
H19A H 1.0800 -0.2031 0.1126 0.043 Uiso 1 1 calc R . .
C11 C 0.6072(5) 0.4844(7) 0.0848(3) 0.0410(18) Uani 1 1 d . . .
H11A H 0.5607 0.5486 0.0779 0.049 Uiso 1 1 calc R . .
N2 N 0.6766(4) -0.0897(6) 0.0888(2) 0.0419(15) Uani 1 1 d . . .
N8 N 0.4564(4) 0.6233(5) 0.20540(19) 0.0271(12) Uani 1 1 d . . .
N11 N 0.2500 0.6021(9) 0.2500 0.0365(19) Uani 1 2 d S . .
C43 C 0.4008(4) 0.3153(6) 0.1242(2) 0.0262(13) Uani 1 1 d . . .
N9 N 0.4307(4) 0.3255(5) 0.17546(19) 0.0267(11) Uani 1 1 d . . .
C31 C 0.5198(4) 0.6520(6) 0.2469(3) 0.0279(14) Uani 1 1 d . . .
N10 N 0.2863(3) 0.4808(5) 0.13602(17) 0.0221(11) Uani 1 1 d . . .
N14 N 0.2500 0.3379(8) 0.2500 0.039(2) Uani 1 2 d S . .
N7 N 0.4535(4) 0.4796(5) 0.2918(2) 0.0306(12) Uani 1 1 d . . .
C44 C 0.3264(4) 0.3968(6) 0.1032(2) 0.0273(13) Uani 1 1 d . . .
C32 C 0.5168(4) 0.5740(6) 0.2919(2) 0.0278(14) Uani 1 1 d . . .
C30 C 0.4607(5) 0.6924(7) 0.1626(3) 0.0331(15) Uani 1 1 d . . .
H30A H 0.4169 0.6743 0.1335 0.040 Uiso 1 1 calc R . .
C24 C 0.5810(5) 0.6008(7) 0.3363(2) 0.0362(16) Uani 1 1 d . . .
C42 C 0.5014(5) 0.2526(7) 0.1945(3) 0.0353(16) Uani 1 1 d . . .
H42A H 0.5227 0.2584 0.2302 0.042 Uiso 1 1 calc R . .
C39 C 0.4418(5) 0.2292(6) 0.0912(3) 0.0321(15) Uani 1 1 d . . .
N15 N 0.2500 0.2308(9) 0.2500 0.051(3) Uani 1 2 d S . .
C36 C 0.2936(5) 0.3891(7) 0.0500(2) 0.0351(16) Uani 1 1 d . . .
C27 C 0.5865(5) 0.7498(7) 0.2458(3) 0.0331(15) Uani 1 1 d . . .
C40 C 0.5173(5) 0.1547(7) 0.1132(3) 0.0414(18) Uani 1 1 d . . .
H40A H 0.5478 0.0961 0.0926 0.050 Uiso 1 1 calc R . .
C33 C 0.2198(5) 0.5546(7) 0.1174(3) 0.0374(16) Uani 1 1 d . . .
H33A H 0.1948 0.6140 0.1399 0.045 Uiso 1 1 calc R . .
C21 C 0.4513(5) 0.4072(8) 0.3317(3) 0.0416(17) Uani 1 1 d . . .
H21A H 0.4093 0.3368 0.3298 0.050 Uiso 1 1 calc R . .
C28 C 0.5887(5) 0.8192(7) 0.2003(3) 0.0405(17) Uani 1 1 d . . .
H28A H 0.6330 0.8862 0.1983 0.049 Uiso 1 1 calc R . .
C29 C 0.5261(5) 0.7894(7) 0.1584(3) 0.0369(16) Uani 1 1 d . . .
H29A H 0.5274 0.8346 0.1269 0.044 Uiso 1 1 calc R . .
N12 N 0.2500 0.7106(10) 0.2500 0.067(3) Uani 1 2 d S . .
C23 C 0.5732(6) 0.5231(9) 0.3797(3) 0.049(2) Uani 1 1 d . . .
H23A H 0.6139 0.5379 0.4104 0.059 Uiso 1 1 calc R . .
C37 C 0.3362(6) 0.3003(8) 0.0182(3) 0.0463(19) Uani 1 1 d . . .
H37A H 0.3135 0.2933 -0.0172 0.056 Uiso 1 1 calc R . .
C34 C 0.1816(5) 0.5523(7) 0.0653(3) 0.0423(19) Uani 1 1 d . . .
H34A H 0.1312 0.6076 0.0535 0.051 Uiso 1 1 calc R . .
C38 C 0.4077(6) 0.2265(8) 0.0376(3) 0.0449(19) Uani 1 1 d . . .
H38A H 0.4366 0.1707 0.0152 0.054 Uiso 1 1 calc R . .
C22 C 0.5106(5) 0.4299(8) 0.3789(3) 0.046(2) Uani 1 1 d . . .
H22A H 0.5050 0.3794 0.4087 0.056 Uiso 1 1 calc R . .
C35 C 0.2173(5) 0.4712(8) 0.0326(3) 0.0425(18) Uani 1 1 d . . .
H35A H 0.1916 0.4684 -0.0025 0.051 Uiso 1 1 calc R . .
C26 C 0.6498(5) 0.7729(8) 0.2915(3) 0.0443(19) Uani 1 1 d . . .
H26A H 0.6947 0.8397 0.2913 0.053 Uiso 1 1 calc R . .
C41 C 0.5461(5) 0.1669(7) 0.1636(3) 0.0392(17) Uani 1 1 d . . .
H41A H 0.5974 0.1170 0.1785 0.047 Uiso 1 1 calc R . .
C25 C 0.6474(5) 0.7031(7) 0.3342(3) 0.0427(19) Uani 1 1 d . . .
H25A H 0.6903 0.7214 0.3636 0.051 Uiso 1 1 calc R . .
N13 N 0.2500 0.8205(12) 0.2500 0.189(12) Uani 1 2 d S . .
N16 N 0.2500 0.1192(13) 0.2500 0.141(8) Uani 1 2 d S . .
O1W O 0.7500 0.0627(7) 0.2500 0.050(2) Uani 1 2 d S . .
H100 H 0.7815 0.0903 0.2262 0.075 Uiso 1 1 d R . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn 0.3368 0.7283 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N4 Co1 N5 83.8(2) . . ?
N4 Co1 C2 91.0(2) . . ?
N5 Co1 C2 91.6(2) . . ?
N4 Co1 C1 92.3(2) . . ?
N5 Co1 C1 91.3(2) . . ?
C2 Co1 C1 175.9(3) . . ?
N4 Co1 N3 83.0(2) . . ?
N5 Co1 N3 166.8(2) . . ?
C2 Co1 N3 88.6(2) . . ?
C1 Co1 N3 89.3(2) . . ?
N4 Co1 N6 166.8(2) . . ?
N5 Co1 N6 83.1(2) . . ?
C2 Co1 N6 88.3(2) . . ?
C1 Co1 N6 89.1(2) . . ?
N3 Co1 N6 110.2(2) . . ?
N11 Mn1 N14 77.4(3) . . ?
N11 Mn1 N8 93.9(2) . . ?
N14 Mn1 N8 166.34(18) . . ?
N11 Mn1 N9 168.40(16) . . ?
N14 Mn1 N9 97.5(2) . . ?
N8 Mn1 N9 92.93(18) . . ?
N11 Mn1 N10 95.36(13) . . ?
N14 Mn1 N10 98.93(13) . . ?
N8 Mn1 N10 92.30(18) . . ?
N9 Mn1 N10 75.01(18) . . ?
N11 Mn1 N7 92.46(15) . . ?
N14 Mn1 N7 95.60(13) . . ?
N8 Mn1 N7 74.04(18) . . ?
N9 Mn1 N7 98.4(2) . . ?
N10 Mn1 N7 164.70(18) . . ?
C20 N3 C16 117.8(5) . . ?
C20 N3 Co1 131.3(4) . . ?
C16 N3 Co1 110.9(4) . . ?
C8 N5 C9 127.4(5) . . ?
C8 N5 Co1 118.4(4) . . ?
C9 N5 Co1 114.2(4) . . ?
C15 N4 C14 126.0(5) . . ?
C15 N4 Co1 119.1(4) . . ?
C14 N4 Co1 114.8(4) . . ?
C3 N6 C7 118.9(5) . . ?
C3 N6 Co1 130.6(4) . . ?
C7 N6 Co1 110.5(4) . . ?
N2 C2 Co1 176.8(6) . . ?
N4 C14 C13 126.6(6) . . ?
N4 C14 C9 113.2(5) . . ?
C13 C14 C9 120.1(6) . . ?
N1 C1 Co1 178.1(6) . . ?
N6 C7 C6 120.6(6) . . ?
N6 C7 C8 116.7(5) . . ?
C6 C7 C8 122.7(6) . . ?
N3 C16 C17 121.5(6) . . ?
N3 C16 C15 116.8(5) . . ?
C17 C16 C15 121.8(5) . . ?
N5 C9 C10 126.1(6) . . ?
N5 C9 C14 114.0(5) . . ?
C10 C9 C14 119.9(6) . . ?
C12 C13 C14 119.3(6) . . ?
C12 C13 H13A 120.3 . . ?
C14 C13 H13A 120.3 . . ?
O2 C15 N4 129.3(6) . . ?
O2 C15 C16 120.6(6) . . ?
N4 C15 C16 110.1(5) . . ?
N3 C20 C19 122.6(6) . . ?
N3 C20 H20A 118.7 . . ?
C19 C20 H20A 118.7 . . ?
O1 C8 N5 127.9(6) . . ?
O1 C8 C7 120.7(5) . . ?
N5 C8 C7 111.4(5) . . ?
C9 C10 C11 118.8(6) . . ?
C9 C10 H10A 120.6 . . ?
C11 C10 H10A 120.6 . . ?
N6 C3 C4 121.7(6) . . ?
N6 C3 H3A 119.1 . . ?
C4 C3 H3A 119.1 . . ?
C18 C17 C16 119.5(6) . . ?
C18 C17 H17A 120.3 . . ?
C16 C17 H17A 120.3 . . ?
C11 C12 C13 121.3(6) . . ?
C11 C12 H12A 119.4 . . ?
C13 C12 H12A 119.4 . . ?
C3 C4 C5 120.1(6) . . ?
C3 C4 H4A 119.9 . . ?
C5 C4 H4A 119.9 . . ?
C6 C5 C4 118.5(6) . . ?
C6 C5 H5A 120.7 . . ?
C4 C5 H5A 120.7 . . ?
C5 C6 C7 120.1(6) . . ?
C5 C6 H6A 119.9 . . ?
C7 C6 H6A 119.9 . . ?
C19 C18 C17 118.0(6) . . ?
C19 C18 H18A 121.0 . . ?
C17 C18 H18A 121.0 . . ?
C18 C19 C20 120.7(6) . . ?
C18 C19 H19A 119.7 . . ?
C20 C19 H19A 119.7 . . ?
C12 C11 C10 120.5(7) . . ?
C12 C11 H11A 119.8 . . ?
C10 C11 H11A 119.8 . . ?
C30 N8 C31 117.2(6) . . ?
C30 N8 Mn1 127.2(4) . . ?
C31 N8 Mn1 115.6(4) . . ?
N12 N11 Mn1 128.65(18) . 2 ?
N12 N11 Mn1 128.65(18) . . ?
Mn1 N11 Mn1 102.7(4) 2 . ?
N9 C43 C39 122.6(6) . . ?
N9 C43 C44 118.2(6) . . ?
C39 C43 C44 119.2(6) . . ?
C42 N9 C43 118.1(6) . . ?
C42 N9 Mn1 127.1(4) . . ?
C43 N9 Mn1 114.8(4) . . ?
N8 C31 C27 122.6(6) . . ?
N8 C31 C32 116.5(6) . . ?
C27 C31 C32 120.9(6) . . ?
C33 N10 C44 119.1(5) . . ?
C33 N10 Mn1 127.7(4) . . ?
C44 N10 Mn1 113.2(4) . . ?
N15 N14 Mn1 128.73(18) . . ?
N15 N14 Mn1 128.73(18) . 2 ?
Mn1 N14 Mn1 102.5(4) . 2 ?
C21 N7 C32 120.4(6) . . ?
C21 N7 Mn1 125.9(5) . . ?
C32 N7 Mn1 113.6(4) . . ?
N10 C44 C36 121.4(6) . . ?
N10 C44 C43 118.7(5) . . ?
C36 C44 C43 119.8(6) . . ?
N7 C32 C24 121.5(6) . . ?
N7 C32 C31 119.9(6) . . ?
C24 C32 C31 118.6(6) . . ?
N8 C30 C29 123.3(6) . . ?
N8 C30 H30A 118.3 . . ?
C29 C30 H30A 118.3 . . ?
C23 C24 C32 116.2(7) . . ?
C23 C24 C25 124.8(7) . . ?
C32 C24 C25 119.0(6) . . ?
N9 C42 C41 122.0(6) . . ?
N9 C42 H42A 119.0 . . ?
C41 C42 H42A 119.0 . . ?
C40 C39 C43 117.0(6) . . ?
C40 C39 C38 124.0(7) . . ?
C43 C39 C38 119.0(6) . . ?
N14 N15 N16 180.000(4) . . ?
C37 C36 C44 119.2(7) . . ?
C37 C36 C35 124.6(7) . . ?
C44 C36 C35 116.2(7) . . ?
C28 C27 C31 118.4(6) . . ?
C28 C27 C26 123.3(7) . . ?
C31 C27 C26 118.3(7) . . ?
C41 C40 C39 119.5(7) . . ?
C41 C40 H40A 120.3 . . ?
C39 C40 H40A 120.3 . . ?
N10 C33 C34 123.5(7) . . ?
N10 C33 H33A 118.2 . . ?
C34 C33 H33A 118.2 . . ?
N7 C21 C22 122.0(7) . . ?
N7 C21 H21A 119.0 . . ?
C22 C21 H21A 119.0 . . ?
C29 C28 C27 119.2(7) . . ?
C29 C28 H28A 120.4 . . ?
C27 C28 H28A 120.4 . . ?
C28 C29 C30 119.4(7) . . ?
C28 C29 H29A 120.3 . . ?
C30 C29 H29A 120.3 . . ?
N11 N12 N13 180.000(6) . . ?
C22 C23 C24 121.6(7) . . ?
C22 C23 H23A 119.2 . . ?
C24 C23 H23A 119.2 . . ?
C38 C37 C36 120.9(7) . . ?
C38 C37 H37A 119.5 . . ?
C36 C37 H37A 119.5 . . ?
C35 C34 C33 119.2(6) . . ?
C35 C34 H34A 120.4 . . ?
C33 C34 H34A 120.4 . . ?
C37 C38 C39 121.9(7) . . ?
C37 C38 H38A 119.1 . . ?
C39 C38 H38A 119.1 . . ?
C23 C22 C21 118.2(7) . . ?
C23 C22 H22A 120.9 . . ?
C21 C22 H22A 120.9 . . ?
C34 C35 C36 120.6(6) . . ?
C34 C35 H35A 119.7 . . ?
C36 C35 H35A 119.7 . . ?
C25 C26 C27 121.9(7) . . ?
C25 C26 H26A 119.1 . . ?
C27 C26 H26A 119.1 . . ?
C40 C41 C42 120.8(7) . . ?
C40 C41 H41A 119.6 . . ?
C42 C41 H41A 119.6 . . ?
C26 C25 C24 121.2(7) . . ?
C26 C25 H25A 119.4 . . ?
C24 C25 H25A 119.4 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 N4 1.886(5) . ?
Co1 N5 1.901(5) . ?
Co1 C2 1.907(6) . ?
Co1 C1 1.927(6) . ?
Co1 N3 1.981(5) . ?
Co1 N6 1.986(5) . ?
Mn1 N11 2.228(6) . ?
Mn1 N14 2.230(6) . ?
Mn1 N8 2.233(5) . ?
Mn1 N9 2.247(5) . ?
Mn1 N10 2.257(5) . ?
Mn1 N7 2.274(5) . ?
N3 C20 1.332(8) . ?
N3 C16 1.364(7) . ?
N5 C8 1.318(7) . ?
N5 C9 1.392(7) . ?
N4 C15 1.334(7) . ?
N4 C14 1.400(8) . ?
N6 C3 1.339(8) . ?
N6 C7 1.365(7) . ?
O2 C15 1.240(7) . ?
C2 N2 1.158(8) . ?
C14 C13 1.401(9) . ?
C14 C9 1.411(9) . ?
C1 N1 1.143(7) . ?
C7 C6 1.406(8) . ?
C7 C8 1.486(9) . ?
C16 C17 1.405(8) . ?
C16 C15 1.488(9) . ?
C9 C10 1.402(9) . ?
C13 C12 1.383(9) . ?
C13 H13A 0.9500 . ?
C20 C19 1.375(9) . ?
C20 H20A 0.9500 . ?
C8 O1 1.252(7) . ?
C10 C11 1.409(9) . ?
C10 H10A 0.9500 . ?
C3 C4 1.384(8) . ?
C3 H3A 0.9500 . ?
C17 C18 1.373(10) . ?
C17 H17A 0.9500 . ?
C12 C11 1.380(10) . ?
C12 H12A 0.9500 . ?
C4 C5 1.384(10) . ?
C4 H4A 0.9500 . ?
C5 C6 1.360(10) . ?
C5 H5A 0.9500 . ?
C6 H6A 0.9500 . ?
C18 C19 1.373(10) . ?
C18 H18A 0.9500 . ?
C19 H19A 0.9500 . ?
C11 H11A 0.9500 . ?
N8 C30 1.338(8) . ?
N8 C31 1.371(8) . ?
N11 N12 1.144(12) . ?
N11 Mn1 2.228(6) 2 ?
C43 N9 1.364(8) . ?
C43 C39 1.414(9) . ?
C43 C44 1.428(9) . ?
N9 C42 1.322(8) . ?
C31 C27 1.402(9) . ?
C31 C32 1.434(9) . ?
N10 C33 1.280(8) . ?
N10 C44 1.390(8) . ?
N14 N15 1.130(12) . ?
N14 Mn1 2.230(6) 2 ?
N7 C21 1.292(8) . ?
N7 C32 1.340(8) . ?
C44 C36 1.419(8) . ?
C32 C24 1.428(9) . ?
C30 C29 1.393(9) . ?
C30 H30A 0.9500 . ?
C24 C23 1.409(10) . ?
C24 C25 1.437(10) . ?
C42 C41 1.402(10) . ?
C42 H42A 0.9500 . ?
C39 C40 1.404(10) . ?
C39 C38 1.429(10) . ?
N15 N16 1.177(15) . ?
C36 C37 1.422(10) . ?
C36 C35 1.425(10) . ?
C27 C28 1.395(9) . ?
C27 C26 1.439(9) . ?
C40 C41 1.340(10) . ?
C40 H40A 0.9500 . ?
C33 C34 1.411(9) . ?
C33 H33A 0.9500 . ?
C21 C22 1.439(10) . ?
C21 H21A 0.9500 . ?
C28 C29 1.372(10) . ?
C28 H28A 0.9500 . ?
C29 H29A 0.9500 . ?
N12 N13 1.159(15) . ?
C23 C22 1.323(11) . ?
C23 H23A 0.9500 . ?
C37 C38 1.338(11) . ?
C37 H37A 0.9500 . ?
C34 C35 1.340(11) . ?
C34 H34A 0.9500 . ?
C38 H38A 0.9500 . ?
C22 H22A 0.9500 . ?
C35 H35A 0.9500 . ?
C26 C25 1.335(11) . ?
C26 H26A 0.9500 . ?
C41 H41A 0.9500 . ?
C25 H25A 0.9500 . ?
O1W H100 0.8500 . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O1W H100 O2 0.85 2.06 2.842(6) 151.7 .
